| 1585246-26-9

• CAS: 1585246-26-9
• 化学式: C₂₅H₁₉BF₂FeN₂O
• 分子量: 468.093
• InChiKey: FUIBCXZPNVOEBC-UHFFFAOYSA-N

物化性质

• 熔点：
  138 °C

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  3-ferrocenylphenol 、 8-chloro BODIPY 在 potassium carbonate 作用下， 以 二氯甲烷 为溶剂， 反应 7.0h， 以60%的产率得到
  参考文献：
  名称：

  Heteroatom-Connected Ferrocenyl BODIPYs: Synthesis, Structure, and Properties

  摘要：

  The set of heteroatom-connected ferrocenyl BODIPYs 2a,b and 3c,d were designed and synthesized by the nucleophilic aromatic substitution reaction of 8-chloro BODIPY 1, with ferrocenyl anilines and ferrocenyl phenols. The effects of a heteroatom at the meso position on the optical and electrochemical properties of the BODIPYs were studied. The absorption spectra of the BODIPYs containing an N atom at the meso position (2a,b) show a blue shift of 80 nm, whereas the BODIPYs containing an 0 atom at the meso position (3c,d) show a blue shift of SO nm in comparison to 8-chloro BODIPY (1). The DFT calculations reveal strong donor acceptor interactions. The nature of the heteroatom does not affect the HOMO but perturbs the LUMO. The single-crystal X-ray structures of 2a,b and 3c,d show interesting supramolecular interactions. The crystal structure of 2a shows two molecules in an asymmetric unit arranged into a complex 3D structural motif, 2b contains a staircase-shaped arrangement of tetramers to form a 2D structural sheet, 3c forms a sheet in a zigzag manner, and 3d forms a sheet which contains alternating bands of ferrocenyl and BODIPY units.

  DOI：

  10.1021/om5002292